NeurIPS 2025 Papers

Graph kernels have emerged as a fundamental and widely adopted technique in graph machine learning. However, most existing graph kernel methods rely on fixed graph similarity estimation that cannot be directly optimized for task-specific objectives, leading to sub-optimal performance. To address this limitation, we propose a kernel-based learning framework called Hierarchical Shortest-Path Graph Kernel Network HSP-GKN, which seamlessly integrates graph similarity estimation with downstream tasks within a unified optimization framework. Specifically, we design a hierarchical shortest-path graph kernel that efficiently preserves both the semantic and structural information of a given graph by transforming it into hierarchical features used for subsequent neural network learning. Building upon this kernel, we develop a novel end-to-end learning framework that matches hierarchical graph features with learnable $hidden$ graph features to produce a similarity vector. This similarity vector subsequently serves as the graph embedding for end-to-end training, enabling the neural network to learn task-specific representations. Extensive experimental results demonstrate the effectiveness and superiority of the designed kernel and its corresponding learning framework compared to current competitors.

The widespread use of diffusion models has led to an abundance of AI-generated data, raising concerns about model collapse---a phenomenon in which recursive iterations of training on synthetic data lead to performance degradation. Prior work primarily characterizes this collapse via variance shrinkage or distribution shift, but these perspectives miss practical manifestations of model collapse. This paper identifies a transition from generalization to memorization during model collapse in diffusion models, where models increasingly replicate training data instead of generating novel content during iterative training on synthetic samples. This transition is directly driven by the declining entropy of the synthetic training data produced in each training cycle, which serves as a clear indicator of model degradation. Motivated by this insight, we propose an entropy-based data selection strategy to mitigate the transition from generalization to memorization and alleviate model collapse. Empirical results show that our approach significantly enhances visual quality and diversity in recursive generation, effectively preventing collapse.

The advent of Machine Learning as a Service (MLaaS) has heightened the trade-off between model explainability and security. In particular, explainability techniques, such as counterfactual explanations, inadvertently increase the risk of model extraction attacks, enabling unauthorized replication of proprietary models. In this paper, we formalize and characterize the risks and inherent complexity of model reconstruction, focusing on the "oracle'' queries required for faithfully inferring the underlying prediction function. We present the first formal analysis of model extraction attacks through the lens of competitive analysis, establishing a foundational framework to evaluate their efficiency. Focusing on models based on additive decision trees (e.g., decision trees, gradient boosting, and random forests), we introduce novel reconstruction algorithms that achieve provably perfect fidelity while demonstrating strong anytime performance. Our framework provides theoretical bounds on the query complexity for extracting tree-based model, offering new insights into the security vulnerabilities of their deployment.

Vision-language models have demonstrated impressive capabilities as computer-use agents (CUAs) capable of automating diverse computer tasks. As their commercial potential grows, critical details of the most capable CUA systems remain closed. As these agents will increasingly mediate digital interactions and execute consequential decisions on our behalf, the research community needs access to open CUA frameworks to study their capabilities, limitations, and risks. To bridge this gap, we propose OpenCUA, a comprehensive open-source framework for scaling CUA data and foundation models. Our framework consists of: (1) an annotation infrastructure that seamlessly captures human computer-use demonstrations; (2) AgentNet, the first large-scale computer-use task dataset spanning 3 operating systems and 200+ applications and websites; (3) a scalable pipeline that transforms demonstrations into state–action pairs with reflective long Chain-of-Thought reasoning that sustain robust performance gains as data scales. Our end-to-end agent models demonstrate strong performance across CUA benchmarks. In particular, OpenCUA-72B achieves an average success rate of 45.0% on OSWorld‑Verified, establishing a new state-of-the-art (SOTA) among open-source models. Further analysis confirms that our approach generalizes well across domains and benefits significantly from increased test-time computation. We release our annotation tool, datasets, code, and models to build open foundations for further CUA research.

Modern Vision-Language Models (VLMs) can solve a wide range of tasks requiring visual reasoning. In real-world scenarios, desirable properties for VLMs include fast inference and controllable generation (e.g., constraining outputs to adhere to a desired format). However, existing autoregressive (AR) VLMs like LLaVA struggle in these aspects. Discrete diffusion models (DMs) offer a promising alternative, enabling parallel decoding for faster inference and bidirectional context for controllable generation through text-infilling. While effective in language-only settings, DMs' potential for multimodal tasks is underexplored. We introduce LaViDa, a family of VLMs built on DMs. We build LaViDa by equipping DMs with a vision encoder and jointly fine-tune the combined parts for multimodal instruction following. To address challenges encountered, LaViDa incorporates novel techniques such as complementary masking for effective training, prefix KV cache for efficient inference, and timestep shifting for high-quality sampling. Experiments show that LaViDa achieves competitive or superior performance to AR VLMs on multi-modal benchmarks such as MMMU, while offering unique advantages of DMs, including flexible speed-quality tradeoff, controllability, and bidirectional reasoning. On COCO captioning, LaViDa surpasses Open-LLaVa-Next-8B by +4.1 CIDEr with 1.92x speedup. On bidirectional tasks, it achieves +59% improvement on Constrained Poem Completion. These results demonstrate LaViDa as a strong alternative to AR VLMs. Code and models is available at https://github.com/jacklishufan/LaViDa

Attention mechanisms have achieved significant empirical success in multiple fields, but their underlying optimization objectives remain unclear yet. Moreover, the quadratic complexity of self-attention has become increasingly prohibitive. Although interpretability and efficiency are two mutually reinforcing pursuits, prior work typically investigates them separately. In this paper, we propose a unified optimization objective that derives inherently interpretable and efficient attention mechanisms through algorithm unrolling. Precisely, we construct a gradient step of the proposed objective with a set of forward-pass operations of our \emph{Contract-and-Broadcast Self-Attention} (CBSA), which compresses input tokens towards low-dimensional structures by contracting a few representatives of them. This novel mechanism can not only scale linearly by fixing the number of representatives, but also covers the instantiations of varied attention mechanisms when using different sets of representatives. We conduct extensive experiments to demonstrate comparable performance and superior advantages over black-box attention mechanisms on visual tasks. Our work sheds light on the integration of interpretability and efficiency, as well as the unified formula of attention mechanisms. Code is available at \href{https://github.com/QishuaiWen/CBSA}{this https URL}.

Solving stochastic optimal control problems with quadratic control costs can be viewed as approximating a target path space measure, e.g. via gradient-based optimization. In practice, however, this optimization is challenging in particular if the target measure differs substantially from the prior. In this work, we therefore approach the problem by iteratively solving constrained problems incorporating trust regions that aim for approaching the target measure gradually in a systematic way. It turns out that this trust region based strategy can be understood as a geometric annealing from the prior to the target measure, where, however, the incorporated trust regions lead to a principled and educated way of choosing the time steps in the annealing path. We demonstrate in multiple optimal control applications that our novel method can improve performance significantly, including tasks in diffusion-based sampling and fine-tuning of diffusion models.

Binary classification in the classic PAC model exhibits a curious phenomenon: Empirical Risk Minimization (ERM) learners are suboptimal in the realizable case yet optimal in the agnostic case. Roughly speaking, this owes itself to the fact that non-realizable distributions $\\mathcal{D}$ are more difficult to learn than realizable distributions -- even when one discounts a learner's error by $\\mathrm{err}(h^\\ast_\\mathcal{D})$, i.e., the error of the best hypothesis in $\\mathcal{H}$. Thus, optimal agnostic learners are permitted to incur excess error on (easier-to-learn) distributions $\\mathcal{D}$ for which $\\tau = \\mathrm{err}(h^\\ast_\\mathcal{D})$ is small. Recent work of Hanneke, Larsen, and Zhivotovskiy (FOCS '24) addresses this shortcoming by including $\\tau$ itself as a parameter in the agnostic error term. In this more fine-grained model, they demonstrate tightness of the error lower bound $\\tau + \\Omega \\left(\\sqrt{\\frac{\\tau (d + \\log(1 / \\delta))}{m}} + \\frac{d + \\log(1 / \\delta)}{m} \\right)$ in a regime where $\\tau > d/m$, and leave open the question of whether there may be a higher lower bound when $\\tau \\approx d/m$, with $d$ denoting $\\mathrm{VC}(\\mathcal{H})$. In this work, we resolve this question by exhibiting a learner which achieves error $c \\cdot \\tau + O \\left(\\sqrt{\\frac{\\tau (d + \\log(1 / \\delta))}{m}} + \\frac{d + \\log(1 / \\delta)}{m} \\right)$ for a constant $c \\leq 2.1$, matching the lower bound and demonstrating optimality when $\\tau =O( d/m)$. Further, our learner is computationally efficient and is based upon careful aggregations of ERM classifiers, making progress on two other questions of Hanneke, Larsen, and Zhivotovskiy (FOCS '24). We leave open the interesting question of whether our approach can be refined to lower the constant from 2.1 to 1, which would completely settle the complexity of agnostic learning.

Sign Language Video Generation (SLVG) seeks to generate identity-preserving sign language videos from spoken language texts. Existing methods primarily rely on the single coarse condition (e.g., skeleton sequences) as the intermediary to bridge the translation model and the video generation model, which limits both the naturalness and expressiveness of the generated videos. To overcome these limitations, we propose SignViP, a novel SLVG framework that incorporate multiple fine-grained conditions for improved generation fidelity. Rather than directly translating error-prone high-dimensional conditions, SignViP adopts a discrete tokenization paradigm to integrate and represent fine-grained conditions (i.e., fine-grained poses and 3D hands). SignViP contains three core components. (1) Sign Video Diffusion Model is jointly trained with a multi-condition encoder to learn continuous embeddings that encapsulate fine-grained motion and appearance. (2) Finite Scalar Quantization (FSQ) Autoencoder is further trained to compress and quantize these embeddings into discrete tokens for compact representation of the conditions. (3) Multi-Condition Token Translator is trained to translate spoken language text to discrete multi-condition tokens. During inference, Multi-Condition Token Translator first translates the spoken language text into discrete multi-condition tokens. These tokens are then decoded to continuous embeddings by FSQ Autoencoder, which are subsequently injected into Sign Video Diffusion Model to guide video generation. Experimental results show that SignViP achieves state-of-the-art performance across metrics, including video quality, temporal coherence, and semantic fidelity. The code is available at https://github.com/umnooob/signvip/.

In multimodal representation learning, synergistic interactions between modalities not only provide complementary information but also create unique outcomes through specific interaction patterns that no single modality could achieve alone. Existing methods may struggle to effectively capture the full spectrum of synergistic information, leading to suboptimal performance in tasks where such interactions are critical. This is particularly problematic because synergistic information constitutes the fundamental value proposition of multimodal representation. To address this challenge, we introduce InfMasking, a contrastive synergistic information extraction method designed to enhance synergistic information through an Infinite Masking strategy. InfMasking stochastically occludes most features from each modality during fusion, preserving only partial information to create representations with varied synergistic patterns. Unmasked fused representations are then aligned with masked ones through mutual information maximization to encode comprehensive synergistic information. This infinite masking strategy enables capturing richer interactions by exposing the model to diverse partial modality combinations during training. As computing mutual information estimates with infinite masking is computationally prohibitive, we derive an InfMasking loss to approximate this calculation. Through controlled experiments, we demonstrate that InfMasking effectively enhances synergistic information between modalities. In evaluations on large-scale real-world datasets, InfMasking achieves state-of-the-art performance across seven benchmarks. Code is released at https://github.com/brightest66/InfMasking.

There is a well known intrinsic trade-off between the fairness of a representation and the performance of classifiers derived from the representation. In this paper we propose a new method to compute the optimal Pareto front of this trade off. In contrast to the existing methods, this approach does not require the training of complex fair representation models. Our approach is derived through three main steps: We analyze fair representations theoretically, and derive several structural properties of optimal representations. We then show that these properties enable a reduction of the computation of the Pareto Front to a compact discrete problem. Finally, we show that these compact approximating problems can be efficiently solved via off-the shelf concave-convex programming methods. In addition to representations, we show that the new methods may also be used to directly compute the Pareto front of fair classification problems. Moreover, the proposed methods may be used with any concave performance measure. This is in contrast to the existing reduction approaches, developed recently in fair classification, which rely explicitly on the structure of the non-differentiable accuracy measure, and are thus unlikely to be extendable. The approach was evaluated on several real world benchmark datasets and compares favorably to a number of recent state of the art fair representation and classification methods.

Despite recent progress in Language Models (LMs) for software engineering, collecting training data remains a significant pain point. Existing datasets are small, with at most 1,000s of training instances from 11 or fewer GitHub repositories. The procedures to curate such datasets are often complex, necessitating hundreds of hours of human labor; companion execution environments also take up several terabytes of storage, severely limiting their scalability and usability. To address this pain point, we introduce SWE-smith, a novel pipeline for generating software engineering training data at scale. Given any Python codebase, SWE-smith constructs a corresponding execution environment, then automatically synthesizes 100s to 1,000s of task instances that break existing test(s) in the codebase. Using SWE-smith, we create a dataset of 50k instances sourced from 128 GitHub repositories, an order of magnitude larger than all previous works. We train SWE-agent-LM-32B, achieving 40.2% Pass@1 resolve rate on the SWE-bench Verified benchmark, state of the art among open source models. We open source SWE-smith (collection procedure, task instances, trajectories, models) to lower the barrier of entry for research in LM systems for automated software engineering. All assets available at \url{https://swesmith.com}.

Global biodiversity is declining at an unprecedented rate, yet little information is known about most species and how their populations are changing. Indeed, some 90% Earth’s species are estimated to be completely unknown. Machine learning has recently emerged as a promising tool to facilitate long-term, large-scale biodiversity monitoring, including algorithms for fine-grained classification of species from images. However, such algorithms typically are not designed to detect examples from categories unseen during training – the problem of open-set recognition (OSR) – limiting their applicability for highly diverse, poorly studied taxa such as insects. To address this gap, we introduce Open-Insect, a large-scale, fine-grained dataset to evaluate unknown species detection across different geographic regions with varying difficulty. We benchmark 38 OSR algorithms across three categories: post-hoc, training-time regularization, and training with auxiliary data, finding that simple post-hoc approaches remain a strong baseline. We also demonstrate how to leverage auxiliary data to improve species discovery in regions with limited data. Our results provide timely insights to guide the development of computer vision methods for biodiversity monitoring and species discovery.

Many emerging applications—such as adversarial training, AI alignment, and robust optimization—can be framed as zero-sum games between neural nets, with von Neumann–Nash equilibria (NE) capturing the desirable system behavior. While such games often involve non-convex non-concave objectives, empirical evidence shows that simple gradient methods frequently converge, suggesting a hidden geometric structure. In this paper, we provide a theoretical framework that explains this phenomenon through the lens of \emph{hidden convexity} and \emph{overparameterization}. We identify sufficient conditions spanning initialization, training dynamics, and network width—that guarantee global convergence to a NE in a broad class of non-convex min-max games. To our knowledge, this is the first such result for games that involve two-layer neural networks. Technically, our approach is twofold: (a) we derive a novel path-length bound for alternating gradient-descent-ascent scheme in min-max games; and (b) we show that games with hidden convex–concave geometry reduce to settings satisfying two-sided Polyak–Łojasiewicz (PL) and smoothness conditions, which hold with high probability under overparameterization, using tools from random matrix theory.

Understanding and reasoning over long videos pose significant challenges for large video language models (LVLMs) due to the difficulty in processing intensive video tokens beyond context window and retaining long-term sequential information. Retrieval-Augmented Generation (RAG) has demonstrated effectiveness in processing long context for Large Language Models (LLMs); however, applying RAG to long video faces challenges such as disrupted temporal dependencies and inclusion of irrelevant information that can hinder accurate reasoning. To address these limitations, we propose Vgent, a novel \textbf{graph-based retrieval-reasoning-augmented generation framework} to enhance LVLMs for long video understanding. Our approach introduces two key innovations: (i) It represents videos by structured graphs with semantic relationships across video clips preserved to improve retrieval effectiveness. (ii) It introduces an intermediate reasoning step to mitigate the reasoning limitation of LVLMs, which leverages structured verification to reduce retrieval noise and facilitate the explicit aggregation of relevant information across clips, resulting in more accurate and context-aware responses. We comprehensively evaluate our framework with various open-source LVLMs on three long-video understanding benchmarks. Our approach yielded an overall performance improvement of $3.0\%\sim 5.4\%$ over base models on MLVU, and outperformed state-of-the-art video RAG methods by $8.6\%$. Our code is publicly available at https://xiaoqian-shen.github.io/Vgent.

Generalization is a key challenge in machine learning, specifically in reasoning tasks, where models are expected to solve problems more complex than those encountered during training. Existing approaches typically train reasoning models in an end-to-end fashion, directly mapping input instances to solutions. While this allows models to learn useful heuristics from data, it often results in limited generalization beyond the training distribution. In this work, we propose a novel approach to reasoning generalization by learning energy landscapes over the solution spaces of smaller, more tractable subproblems. At test time, we construct a global energy landscape for a given problem by combining the energy functions of multiple subproblems. This compositional approach enables the incorporation of additional constraints during inference, allowing the construction of energy landscapes for problems of increasing difficulty. To improve the sample quality from this newly constructed energy landscape, we introduce Parallel Energy Minimization (PEM). We evaluate our approach on a wide set of reasoning problems. Our method outperforms existing state-of-the-art methods, demonstrating its ability to generalize to larger and more complex problems. Project website can be found at: https://alexoarga.github.io/compositional_reasoning/

Inspired by the workings of biological brains, humans have designed artificial neural networks (ANNs), sparking profound advancements across various fields. However, the biological brain possesses high plasticity, enabling it to develop simple, efficient, and powerful structures to cope with complex external environments. In contrast, the superior performance of ANNs often relies on meticulously crafted architectures, which can make them vulnerable when handling complex inputs. Moreover, overparameterization often characterizes the most advanced ANNs. This paper explores the path toward building streamlined and plastic ANNs. Firstly, we introduce the Graph Perceptron (GP), which extends the most fundamental ANN, the Multi-Layer Perceptron (MLP). Subsequently, we incorporate a self-assembly mechanism on top of GP called Self-Assembling Graph Perceptron (SAGP). During training, SAGP can autonomously adjust the network's number of neurons and synapses and their connectivity. SAGP achieves comparable or even superior performance with only about 5% of the size of an MLP. We also demonstrate the SAGP's advantages in enhancing model interpretability and feature selection.

The reasoning capabilities of large language models (LLMs) have advanced rapidly, particularly following the release of DeepSeek-R1, which has inspired a surge of research into data quality and reinforcement learning (RL) algorithms. Despite the pivotal role diversity plays in RL, its influence on LLM reasoning remains largely underexplored. To bridge this gap, this work presents a systematic investigation into the impact of diversity in RL-based training for LLM reasoning, and proposes a novel diversity-aware policy optimization method. Across evaluations on 12 LLMs, we observe a strong positive correlation between the solution diversity and potential@k (a novel metric quantifying an LLM’s reasoning potential) in high-performing models. This finding motivates our method to explicitly promote diversity during RL training. Specifically, we design a token-level diversity and reformulate it into a practical objective, then we selectively apply it to positive samples. Integrated into the R1-zero training framework, our method achieves a 3.5\% average improvement across four mathematical reasoning benchmarks, while generating more diverse and robust solutions.

In this work we consider generic Gaussian Multi-index models, in which the labels only depend on the (Gaussian) $d$-dimensional inputs through their projection onto a low-dimensional $r = O_d(1)$ subspace, and we study efficient agnostic estimation procedures for this hidden subspace. We introduce the *generative leap* exponent, a natural extension of the generative exponent from Damian et al. 2024 to the multi-index setting. We show that a sample complexity of $n=\Theta(d^{1 \vee k^\star/2})$ is necessary in the class of algorithms captured by the Low-Degree-Polynomial framework; and also sufficient, by giving a sequential estimation procedure based on a spectral U-statistic over appropriate Hermite tensors.